(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol

C13H18O2 — CID 10398073

IUPAC(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol
SMILESCC(O)/C=C/C1=CC=CC=C(C(C)O)C1
InChIInChI=1S/C13H18O2/c1-10(14)7-8-12-5-3-4-6-13(9-12)11(2)15/h3-8,10-11,14-15H,9H2,1-2H3/b8-7+
InChIKeyXBDAIOJLENIWTI-BQYQJAHWSA-N
MW206.28 g/mol
LogP2.12
Rot. Bonds3

About (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol

(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol (PubChem CID 10398073) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol
PubChem CID10398073
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol
SMILESCC(O)/C=C/C1=CC=CC=C(C(C)O)C1
InChIInChI=1S/C13H18O2/c1-10(14)7-8-12-5-3-4-6-13(9-12)11(2)15/h3-8,10-11,14-15H,9H2,1-2H3/b8-7+
InChIKeyXBDAIOJLENIWTI-BQYQJAHWSA-N
XLogP2.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol?
The IUPAC name of (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol (CID 10398073) is (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol.
What is the SMILES notation for (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol?
The canonical SMILES for (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol is CC(O)/C=C/C1=CC=CC=C(C(C)O)C1.
What is the InChIKey of (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol?
The InChIKey is XBDAIOJLENIWTI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(14)7-8-12-5-3-4-6-13(9-12)11(2)15/h3-8,10-11,14-15H,9H2,1-2H3/b8-7+.
What are the key properties of (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol?
(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol has a molecular weight of 206.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol is sourced from PubChem (CID 10398073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).